Glycoside
GD116073
Name:
48-({3-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-22-(carboxymethyl)-47,49-dichloro-2,18,26,32,35,37-hexahydroxy-19-[4-methyl-2-(methylazaniumyl)pentanamido]-20,23,42,44-tetraoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2³,â¶.2¹â´,¹â·.1â¸,¹².1²â¹,³³.0¹â°,²âµ.0³â´,³â¹]pentaconta-3,5,8,10,12(48),14,16,29,31,33(45),34(39),35,37,46,49-pentadecaene-40-carboxylateFormula:
C68H76O25N8Cl2Smiles:
CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=O)O)C(O)=NC2c3cc(c(OC4OC(CO)C(O)C(O)C4OC4CC(C)(N)C(O)C(C)O4)c(c3)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(NC2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2C(C(=O)O)N=C3O)Oc2ccc(cc2Cl)C1OAglycone:
CC1OC(O)CC(C)(N)C1O.CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=O)O)C(O)=NC2c3cc(c(O)c(c3)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(NC2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2C(C(=O)O)N=C3O)Oc2ccc(cc2Cl)C1OSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 33 | RingCount: | 12 |
| HBD: | 21 | FractionCSP3: | 0.44 |
| AlogP: | 4.7 | Num_rotatable_bonds: | 13 |
| MolWt: | 1452.27 | Num_heavy_atoms: | 101 |
| TPSA: | 545.31 | NumAromaticRings: | 5 |
Unique Aglycone
AD00183
Formula: C7H15O3N
Smiles:
CC1OC(O)CC(C)(N)C1O| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | -0.81 | Num_rotatable_bonds: | 0 |
| MolWt: | 161.2 | Num_heavy_atoms: | 11 |
| TPSA: | 75.71 | NumAromaticRings: | 0 |
AD46035
Formula: C55H53O18N7Cl2
Smiles:
CNC(CC(C)C)C(O)=NC1C(O)=NC(CC(=O)O)C(O)=NC2c3cc(c(O)c(c3)Oc3ccc(cc3Cl)C(O)C3N=C(O)C(NC2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc2C(C(=O)O)N=C3O)Oc2ccc(cc2Cl)C1O| HBA: | 25 | RingCount: | 10 |
| HBD: | 16 | FractionCSP3: | 0.3 |
| AlogP: | 6.99 | Num_rotatable_bonds: | 8 |
| MolWt: | 1146.94 | Num_heavy_atoms: | 80 |
| TPSA: | 421.68 | NumAromaticRings: | 5 |
